(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C18H21NO4 — CID 54711717

IUPAC(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1cccc2c1OC13CCCCC1C2/C(=C(\C)O)C(=O)N3
InChIInChI=1S/C18H21NO4/c1-10(20)14-15-11-6-5-8-13(22-2)16(11)23-18(19-17(14)21)9-4-3-7-12(15)18/h5-6,8,12,15,20H,3-4,7,9H2,1-2H3,(H,19,21)/b14-10-
InChIKeyWLDMZPDBLINPTD-UVTDQMKNSA-N
MW315.37 g/mol
LogP3.02
Rot. Bonds1

About (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 54711717) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID54711717
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1cccc2c1OC13CCCCC1C2/C(=C(\C)O)C(=O)N3
InChIInChI=1S/C18H21NO4/c1-10(20)14-15-11-6-5-8-13(22-2)16(11)23-18(19-17(14)21)9-4-3-7-12(15)18/h5-6,8,12,15,20H,3-4,7,9H2,1-2H3,(H,19,21)/b14-10-
InChIKeyWLDMZPDBLINPTD-UVTDQMKNSA-N
XLogP3.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 54711717) is (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1cccc2c1OC13CCCCC1C2/C(=C(\C)O)C(=O)N3.
What is the InChIKey of (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is WLDMZPDBLINPTD-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(20)14-15-11-6-5-8-13(22-2)16(11)23-18(19-17(14)21)9-4-3-7-12(15)18/h5-6,8,12,15,20H,3-4,7,9H2,1-2H3,(H,19,21)/b14-10-.
What are the key properties of (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 315.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 54711717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).